Disulfide bond shuffling in bovine alpha-lactalbumin: MD simulation confirms experiment.
A simple and straightforward classical molecular dynamics simulation technique is proposed to predict possible disulfide bridge shuffling. Application to bovine alpha-lactalbumin shows that shuffling can be observed on short simulation time scales and yields results in agreement with experiment.
Schmid
Nathan
N
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology ETH, 8093 Zurich, Switzerland.
Bolliger
Christine
C
Smith
Lorna J
LJ
van Gunsteren
Wilfred F
WF
D000818:Animals; D002417:Cattle; D003198:Computer Simulation; D004220:Disulfides / Q000737:chemistry*; D007768:Lactalbumin / Q000737:chemistry*; D008958:Models, Molecular; D017434:Protein Structure, Tertiary / Q000502:physiology
D004220:Disulfides; D007768:Lactalbumin